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Application of Laser-Induced Breakdown Spectroscopy Coupled With Spectral Matrix and Convolutional Neural Network for Identifying Geographical Origins of Gentiana rigescens Franch.

ABSTRACT: Accurate geographical origin identification is of great significance to ensure the quality of traditional Chinese medicine (TCM). Laser-induced breakdown spectroscopy (LIBS) was applied to achieve the fast geographical origin identification of wild Gentiana rigescens Franch (G. rigescens Franch). However, LIBS spectra with too many variables could increase the training time of models and reduce the discrimination accuracy. In order to solve the problems, we proposed two methods. One was reducing the number of variables through two consecutive variable selections. The other was transforming the spectrum into spectral matrix by spectrum segmentation and recombination. Combined with convolutional neural network (CNN), both methods could improve the accuracy of discrimination. For the underground parts of G. rigescens Franch, the optimal accuracy in the prediction set for the two methods was 92.19 and 94.01%, respectively. For the aerial parts, the two corresponding accuracies were the same with the value of 94.01%. Saliency map was used to explain the rationality of discriminant analysis by CNN combined with spectral matrix. The first method could provide some support for LIBS portable instrument development. The second method could offer some reference for the discriminant analysis of LIBS spectra with too many variables by the end-to-end learning of CNN. The present results demonstrated that LIBS combined with CNN was an effective tool to quickly identify the geographical origin of G. rigescens Franch.

SUBMITTER: Li X

PROVIDER: S-EPMC8703168 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Gentiana rigescens Franchet, which is famous for its bitter properties, is a traditional drug of chronic hepatitis and important raw materials for the pharmaceutical industry in China. In the study, high-performance liquid chromatography (HPLC), coupled with diode array detector (DAD) and chemometrics, were used to investigate the chemical geographical variation of G. rigescens and to classify medicinal materials, according to their grown latitudes. The chromatographic fingerprints of 280 individuals and 840 samples from rhizomes, stems, and leaves of four different latitude areas were recorded and analyzed for tracing the geographical origin of medicinal materials. At first, HPLC fingerprints of underground and aerial parts were generated while using reversed-phase liquid chromatography. After the preliminary data exploration, two supervised pattern recognition techniques, random forest (RF) and orthogonal partial least-squares discriminant analysis (OPLS-DA), were applied to the three HPLC fingerprint data sets of rhizomes, stems, and leaves, respectively. Furthermore, fingerprint data sets of aerial and underground parts were separately processed and joined while using two data fusion strategies ("low-level" and "mid-level"). The results showed that classification models that are based OPLS-DA were more efficient than RF models. The classification models using low-level data fusion method built showed considerably good recognition and prediction abilities (the accuracy is higher than 99% and sensibility, specificity, Matthews correlation coefficient, and efficiency range from 0.95 to 1.00). Low-level data fusion strategy combined with OPLS-DA could provide the best discrimination result. In summary, this study explored the latitude variation of phytochemical of G. rigescens and developed a reliable and accurate identification method for G. rigescens that were grown at different latitudes based on untargeted HPLC fingerprint, data fusion, and chemometrics. The study results are meaningful for authentication and the quality control of Chinese medicinal materials.

Dataset Information

Application of Laser-Induced Breakdown Spectroscopy Coupled With Spectral Matrix and Convolutional Neural Network for Identifying Geographical Origins of Gentiana rigescens Franch.

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